USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 190 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 20 ASN : amide:sc= -0.088 K(o=-0.088,f=-1.6!) USER MOD Single : A 27 GLN : amide:sc= -1.01 X(o=-1,f=-0.81) USER MOD Single : A 29 MET CE :methyl -145:sc= -0.367 (180deg=-1.46!) USER MOD Single : A 30 HIS : no HD1:sc= -15.4! C(o=-15!,f=-20!) USER MOD Single : A 33 GLN :FLIP amide:sc= -2.16! C(o=-4.1!,f=-2.2!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 325 N ARG A 17 25.406 4.323 -3.038 1.00 0.00 N ATOM 326 CA ARG A 17 24.419 4.343 -4.105 1.00 0.00 C ATOM 327 C ARG A 17 23.006 4.384 -3.520 1.00 0.00 C ATOM 328 O ARG A 17 22.168 5.166 -3.968 1.00 0.00 O ATOM 329 CB ARG A 17 24.556 3.114 -5.005 1.00 0.00 C ATOM 330 CG ARG A 17 24.634 1.831 -4.174 1.00 0.00 C ATOM 331 CD ARG A 17 23.286 1.108 -4.153 1.00 0.00 C ATOM 332 NE ARG A 17 23.334 -0.078 -5.036 1.00 0.00 N ATOM 333 CZ ARG A 17 22.368 -1.020 -5.092 1.00 0.00 C ATOM 334 NH1 ARG A 17 21.268 -0.920 -4.316 1.00 0.00 N ATOM 335 NH2 ARG A 17 22.516 -2.039 -5.917 1.00 0.00 N ATOM 0 HA ARG A 17 24.594 5.238 -4.702 1.00 0.00 H new ATOM 0 HB2 ARG A 17 23.706 3.060 -5.685 1.00 0.00 H new ATOM 0 HB3 ARG A 17 25.451 3.208 -5.621 1.00 0.00 H new ATOM 0 HG2 ARG A 17 25.398 1.172 -4.587 1.00 0.00 H new ATOM 0 HG3 ARG A 17 24.938 2.071 -3.155 1.00 0.00 H new ATOM 0 HD2 ARG A 17 23.043 0.804 -3.135 1.00 0.00 H new ATOM 0 HD3 ARG A 17 22.496 1.784 -4.481 1.00 0.00 H new ATOM 0 HE ARG A 17 24.148 -0.191 -5.640 1.00 0.00 H new ATOM 0 HH11 ARG A 17 21.162 -0.129 -3.681 1.00 0.00 H new ATOM 0 HH12 ARG A 17 20.543 -1.636 -4.364 1.00 0.00 H new ATOM 0 HH21 ARG A 17 23.350 -2.106 -6.500 1.00 0.00 H new ATOM 0 HH22 ARG A 17 21.796 -2.759 -5.972 1.00 0.00 H new ATOM 348 N VAL A 18 22.785 3.534 -2.530 1.00 0.00 N ATOM 349 CA VAL A 18 21.488 3.463 -1.878 1.00 0.00 C ATOM 350 C VAL A 18 21.020 4.877 -1.530 1.00 0.00 C ATOM 351 O VAL A 18 19.902 5.265 -1.866 1.00 0.00 O ATOM 352 CB VAL A 18 21.563 2.541 -0.660 1.00 0.00 C ATOM 353 CG1 VAL A 18 21.722 1.080 -1.088 1.00 0.00 C ATOM 354 CG2 VAL A 18 22.695 2.963 0.279 1.00 0.00 C ATOM 0 H VAL A 18 23.483 2.887 -2.162 1.00 0.00 H new ATOM 0 HA VAL A 18 20.746 3.031 -2.549 1.00 0.00 H new ATOM 0 HB VAL A 18 20.624 2.631 -0.114 1.00 0.00 H new ATOM 0 HG11 VAL A 18 21.773 0.445 -0.203 1.00 0.00 H new ATOM 0 HG12 VAL A 18 20.868 0.785 -1.698 1.00 0.00 H new ATOM 0 HG13 VAL A 18 22.638 0.968 -1.668 1.00 0.00 H new ATOM 0 HG21 VAL A 18 22.726 2.291 1.137 1.00 0.00 H new ATOM 0 HG22 VAL A 18 23.645 2.917 -0.253 1.00 0.00 H new ATOM 0 HG23 VAL A 18 22.521 3.983 0.623 1.00 0.00 H new ATOM 364 N PHE A 19 21.899 5.608 -0.860 1.00 0.00 N ATOM 365 CA PHE A 19 21.589 6.971 -0.462 1.00 0.00 C ATOM 366 C PHE A 19 21.033 7.774 -1.640 1.00 0.00 C ATOM 367 O PHE A 19 20.351 8.779 -1.444 1.00 0.00 O ATOM 368 CB PHE A 19 22.899 7.610 0.002 1.00 0.00 C ATOM 369 CG PHE A 19 23.698 6.749 0.983 1.00 0.00 C ATOM 370 CD1 PHE A 19 23.049 5.986 1.904 1.00 0.00 C ATOM 371 CD2 PHE A 19 25.058 6.747 0.936 1.00 0.00 C ATOM 372 CE1 PHE A 19 23.790 5.187 2.814 1.00 0.00 C ATOM 373 CE2 PHE A 19 25.799 5.948 1.847 1.00 0.00 C ATOM 374 CZ PHE A 19 25.149 5.185 2.766 1.00 0.00 C ATOM 0 H PHE A 19 22.825 5.283 -0.583 1.00 0.00 H new ATOM 0 HA PHE A 19 20.837 6.966 0.327 1.00 0.00 H new ATOM 0 HB2 PHE A 19 23.518 7.819 -0.870 1.00 0.00 H new ATOM 0 HB3 PHE A 19 22.677 8.568 0.472 1.00 0.00 H new ATOM 0 HD1 PHE A 19 21.970 5.988 1.943 1.00 0.00 H new ATOM 0 HD2 PHE A 19 25.574 7.353 0.206 1.00 0.00 H new ATOM 0 HE1 PHE A 19 23.274 4.581 3.544 1.00 0.00 H new ATOM 0 HE2 PHE A 19 26.878 5.946 1.810 1.00 0.00 H new ATOM 0 HZ PHE A 19 25.713 4.577 3.458 1.00 0.00 H new ATOM 384 N ASN A 20 21.348 7.301 -2.837 1.00 0.00 N ATOM 385 CA ASN A 20 20.889 7.962 -4.047 1.00 0.00 C ATOM 386 C ASN A 20 19.381 7.746 -4.200 1.00 0.00 C ATOM 387 O ASN A 20 18.617 8.707 -4.273 1.00 0.00 O ATOM 388 CB ASN A 20 21.578 7.386 -5.285 1.00 0.00 C ATOM 389 CG ASN A 20 21.650 8.426 -6.406 1.00 0.00 C ATOM 390 OD1 ASN A 20 21.120 9.520 -6.307 1.00 0.00 O ATOM 391 ND2 ASN A 20 22.331 8.022 -7.474 1.00 0.00 N ATOM 0 H ASN A 20 21.915 6.468 -2.995 1.00 0.00 H new ATOM 0 HA ASN A 20 21.127 9.022 -3.963 1.00 0.00 H new ATOM 0 HB2 ASN A 20 22.584 7.056 -5.025 1.00 0.00 H new ATOM 0 HB3 ASN A 20 21.034 6.508 -5.633 1.00 0.00 H new ATOM 0 HD21 ASN A 20 22.435 8.642 -8.277 1.00 0.00 H new ATOM 0 HD22 ASN A 20 22.750 7.092 -7.490 1.00 0.00 H new ATOM 398 N ASP A 21 19.000 6.479 -4.246 1.00 0.00 N ATOM 399 CA ASP A 21 17.599 6.123 -4.390 1.00 0.00 C ATOM 400 C ASP A 21 16.794 6.771 -3.261 1.00 0.00 C ATOM 401 O ASP A 21 15.690 7.265 -3.485 1.00 0.00 O ATOM 402 CB ASP A 21 17.401 4.608 -4.302 1.00 0.00 C ATOM 403 CG ASP A 21 17.404 3.877 -5.644 1.00 0.00 C ATOM 404 OD1 ASP A 21 18.025 4.330 -6.618 1.00 0.00 O ATOM 405 OD2 ASP A 21 16.725 2.781 -5.670 1.00 0.00 O ATOM 0 H ASP A 21 19.638 5.685 -4.186 1.00 0.00 H new ATOM 0 HA ASP A 21 17.262 6.474 -5.365 1.00 0.00 H new ATOM 0 HB2 ASP A 21 18.189 4.190 -3.676 1.00 0.00 H new ATOM 0 HB3 ASP A 21 16.455 4.409 -3.799 1.00 0.00 H new ATOM 411 N ALA A 22 17.379 6.749 -2.072 1.00 0.00 N ATOM 412 CA ALA A 22 16.731 7.328 -0.908 1.00 0.00 C ATOM 413 C ALA A 22 16.487 8.819 -1.154 1.00 0.00 C ATOM 414 O ALA A 22 15.655 9.433 -0.490 1.00 0.00 O ATOM 415 CB ALA A 22 17.588 7.074 0.333 1.00 0.00 C ATOM 0 H ALA A 22 18.295 6.339 -1.890 1.00 0.00 H new ATOM 0 HA ALA A 22 15.762 6.860 -0.736 1.00 0.00 H new ATOM 0 HB1 ALA A 22 17.102 7.509 1.206 1.00 0.00 H new ATOM 0 HB2 ALA A 22 17.706 6.000 0.480 1.00 0.00 H new ATOM 0 HB3 ALA A 22 18.568 7.532 0.198 1.00 0.00 H new ATOM 421 N ARG A 23 17.231 9.356 -2.110 1.00 0.00 N ATOM 422 CA ARG A 23 17.107 10.763 -2.452 1.00 0.00 C ATOM 423 C ARG A 23 16.074 10.951 -3.565 1.00 0.00 C ATOM 424 O ARG A 23 16.371 11.547 -4.599 1.00 0.00 O ATOM 425 CB ARG A 23 18.448 11.340 -2.908 1.00 0.00 C ATOM 426 CG ARG A 23 18.513 12.847 -2.650 1.00 0.00 C ATOM 427 CD ARG A 23 19.776 13.214 -1.867 1.00 0.00 C ATOM 428 NE ARG A 23 19.729 14.640 -1.473 1.00 0.00 N ATOM 429 CZ ARG A 23 20.132 15.657 -2.264 1.00 0.00 C ATOM 430 NH1 ARG A 23 20.616 15.413 -3.500 1.00 0.00 N ATOM 431 NH2 ARG A 23 20.047 16.894 -1.810 1.00 0.00 N ATOM 0 H ARG A 23 17.921 8.843 -2.658 1.00 0.00 H new ATOM 0 HA ARG A 23 16.782 11.293 -1.557 1.00 0.00 H new ATOM 0 HB2 ARG A 23 19.261 10.842 -2.380 1.00 0.00 H new ATOM 0 HB3 ARG A 23 18.590 11.143 -3.971 1.00 0.00 H new ATOM 0 HG2 ARG A 23 18.500 13.383 -3.599 1.00 0.00 H new ATOM 0 HG3 ARG A 23 17.631 13.163 -2.093 1.00 0.00 H new ATOM 0 HD2 ARG A 23 19.860 12.586 -0.980 1.00 0.00 H new ATOM 0 HD3 ARG A 23 20.660 13.025 -2.476 1.00 0.00 H new ATOM 0 HE ARG A 23 19.370 14.868 -0.546 1.00 0.00 H new ATOM 0 HH11 ARG A 23 20.679 14.454 -3.843 1.00 0.00 H new ATOM 0 HH12 ARG A 23 20.918 16.187 -4.091 1.00 0.00 H new ATOM 0 HH21 ARG A 23 19.681 17.070 -0.874 1.00 0.00 H new ATOM 0 HH22 ARG A 23 20.347 17.674 -2.395 1.00 0.00 H new ATOM 444 N ASP A 24 14.881 10.430 -3.315 1.00 0.00 N ATOM 445 CA ASP A 24 13.802 10.532 -4.283 1.00 0.00 C ATOM 446 C ASP A 24 12.475 10.714 -3.545 1.00 0.00 C ATOM 447 O ASP A 24 11.960 11.827 -3.452 1.00 0.00 O ATOM 448 CB ASP A 24 13.701 9.262 -5.131 1.00 0.00 C ATOM 449 CG ASP A 24 14.572 9.254 -6.390 1.00 0.00 C ATOM 450 OD1 ASP A 24 14.073 9.426 -7.512 1.00 0.00 O ATOM 451 OD2 ASP A 24 15.829 9.060 -6.182 1.00 0.00 O ATOM 0 H ASP A 24 14.638 9.936 -2.456 1.00 0.00 H new ATOM 0 HA ASP A 24 14.010 11.383 -4.931 1.00 0.00 H new ATOM 0 HB2 ASP A 24 13.975 8.407 -4.512 1.00 0.00 H new ATOM 0 HB3 ASP A 24 12.661 9.122 -5.426 1.00 0.00 H new ATOM 457 N ILE A 25 11.959 9.603 -3.038 1.00 0.00 N ATOM 458 CA ILE A 25 10.702 9.626 -2.310 1.00 0.00 C ATOM 459 C ILE A 25 10.759 8.609 -1.170 1.00 0.00 C ATOM 460 O ILE A 25 10.747 8.982 0.002 1.00 0.00 O ATOM 461 CB ILE A 25 9.526 9.415 -3.266 1.00 0.00 C ATOM 462 CG1 ILE A 25 9.777 10.108 -4.607 1.00 0.00 C ATOM 463 CG2 ILE A 25 8.211 9.864 -2.626 1.00 0.00 C ATOM 464 CD1 ILE A 25 9.609 11.623 -4.482 1.00 0.00 C ATOM 0 H ILE A 25 12.389 8.682 -3.117 1.00 0.00 H new ATOM 0 HA ILE A 25 10.542 10.604 -1.856 1.00 0.00 H new ATOM 0 HB ILE A 25 9.438 8.347 -3.467 1.00 0.00 H new ATOM 0 HG12 ILE A 25 10.784 9.878 -4.956 1.00 0.00 H new ATOM 0 HG13 ILE A 25 9.084 9.722 -5.355 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.392 9.703 -3.327 1.00 0.00 H new ATOM 0 HG22 ILE A 25 8.032 9.286 -1.719 1.00 0.00 H new ATOM 0 HG23 ILE A 25 8.271 10.923 -2.375 1.00 0.00 H new ATOM 0 HD11 ILE A 25 9.793 12.091 -5.449 1.00 0.00 H new ATOM 0 HD12 ILE A 25 8.594 11.851 -4.156 1.00 0.00 H new ATOM 0 HD13 ILE A 25 10.320 12.009 -3.751 1.00 0.00 H new ATOM 476 N ILE A 26 10.820 7.341 -1.553 1.00 0.00 N ATOM 477 CA ILE A 26 10.879 6.267 -0.577 1.00 0.00 C ATOM 478 C ILE A 26 11.758 5.138 -1.120 1.00 0.00 C ATOM 479 O ILE A 26 11.401 3.965 -1.019 1.00 0.00 O ATOM 480 CB ILE A 26 9.469 5.816 -0.190 1.00 0.00 C ATOM 481 CG1 ILE A 26 8.499 6.999 -0.179 1.00 0.00 C ATOM 482 CG2 ILE A 26 9.478 5.070 1.145 1.00 0.00 C ATOM 483 CD1 ILE A 26 8.750 7.903 1.031 1.00 0.00 C ATOM 0 H ILE A 26 10.830 7.034 -2.526 1.00 0.00 H new ATOM 0 HA ILE A 26 11.342 6.616 0.346 1.00 0.00 H new ATOM 0 HB ILE A 26 9.115 5.116 -0.947 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.612 7.575 -1.097 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.473 6.632 -0.157 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.463 4.761 1.396 1.00 0.00 H new ATOM 0 HG22 ILE A 26 10.116 4.190 1.066 1.00 0.00 H new ATOM 0 HG23 ILE A 26 9.861 5.727 1.926 1.00 0.00 H new ATOM 0 HD11 ILE A 26 8.047 8.736 1.015 1.00 0.00 H new ATOM 0 HD12 ILE A 26 8.613 7.330 1.948 1.00 0.00 H new ATOM 0 HD13 ILE A 26 9.769 8.287 0.993 1.00 0.00 H new ATOM 495 N GLN A 27 12.890 5.532 -1.685 1.00 0.00 N ATOM 496 CA GLN A 27 13.822 4.569 -2.243 1.00 0.00 C ATOM 497 C GLN A 27 13.063 3.404 -2.883 1.00 0.00 C ATOM 498 O GLN A 27 13.497 2.257 -2.805 1.00 0.00 O ATOM 499 CB GLN A 27 14.797 4.066 -1.177 1.00 0.00 C ATOM 500 CG GLN A 27 15.620 2.886 -1.698 1.00 0.00 C ATOM 501 CD GLN A 27 17.057 2.948 -1.179 1.00 0.00 C ATOM 502 OE1 GLN A 27 18.005 2.583 -1.855 1.00 0.00 O ATOM 503 NE2 GLN A 27 17.166 3.429 0.057 1.00 0.00 N ATOM 0 H GLN A 27 13.182 6.506 -1.768 1.00 0.00 H new ATOM 0 HA GLN A 27 14.406 5.067 -3.017 1.00 0.00 H new ATOM 0 HB2 GLN A 27 15.464 4.875 -0.878 1.00 0.00 H new ATOM 0 HB3 GLN A 27 14.244 3.764 -0.287 1.00 0.00 H new ATOM 0 HG2 GLN A 27 15.157 1.950 -1.386 1.00 0.00 H new ATOM 0 HG3 GLN A 27 15.623 2.893 -2.788 1.00 0.00 H new ATOM 0 HE21 GLN A 27 16.331 3.717 0.568 1.00 0.00 H new ATOM 0 HE22 GLN A 27 18.084 3.510 0.494 1.00 0.00 H new ATOM 512 N ARG A 28 11.941 3.741 -3.503 1.00 0.00 N ATOM 513 CA ARG A 28 11.117 2.739 -4.156 1.00 0.00 C ATOM 514 C ARG A 28 9.952 3.405 -4.890 1.00 0.00 C ATOM 515 O ARG A 28 10.013 3.613 -6.101 1.00 0.00 O ATOM 516 CB ARG A 28 10.564 1.734 -3.143 1.00 0.00 C ATOM 517 CG ARG A 28 9.184 1.230 -3.568 1.00 0.00 C ATOM 518 CD ARG A 28 8.989 -0.235 -3.171 1.00 0.00 C ATOM 519 NE ARG A 28 7.673 -0.717 -3.645 1.00 0.00 N ATOM 520 CZ ARG A 28 7.396 -1.020 -4.932 1.00 0.00 C ATOM 521 NH1 ARG A 28 8.344 -0.893 -5.885 1.00 0.00 N ATOM 522 NH2 ARG A 28 6.185 -1.442 -5.243 1.00 0.00 N ATOM 0 H ARG A 28 11.584 4.694 -3.567 1.00 0.00 H new ATOM 0 HA ARG A 28 11.746 2.209 -4.871 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.250 0.892 -3.050 1.00 0.00 H new ATOM 0 HB3 ARG A 28 10.498 2.202 -2.161 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.411 1.842 -3.104 1.00 0.00 H new ATOM 0 HG3 ARG A 28 9.070 1.336 -4.647 1.00 0.00 H new ATOM 0 HD2 ARG A 28 9.785 -0.845 -3.599 1.00 0.00 H new ATOM 0 HD3 ARG A 28 9.055 -0.339 -2.088 1.00 0.00 H new ATOM 0 HE ARG A 28 6.928 -0.827 -2.957 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.277 -0.566 -5.635 1.00 0.00 H new ATOM 0 HH12 ARG A 28 8.127 -1.124 -6.854 1.00 0.00 H new ATOM 0 HH21 ARG A 28 5.475 -1.535 -4.516 1.00 0.00 H new ATOM 0 HH22 ARG A 28 5.959 -1.675 -6.210 1.00 0.00 H new ATOM 535 N MET A 29 8.917 3.722 -4.126 1.00 0.00 N ATOM 536 CA MET A 29 7.739 4.361 -4.688 1.00 0.00 C ATOM 537 C MET A 29 8.131 5.436 -5.704 1.00 0.00 C ATOM 538 O MET A 29 7.310 5.852 -6.520 1.00 0.00 O ATOM 539 CB MET A 29 6.917 4.996 -3.565 1.00 0.00 C ATOM 540 CG MET A 29 7.584 6.273 -3.051 1.00 0.00 C ATOM 541 SD MET A 29 6.358 7.359 -2.341 1.00 0.00 S ATOM 542 CE MET A 29 5.441 7.794 -3.810 1.00 0.00 C ATOM 0 H MET A 29 8.870 3.548 -3.122 1.00 0.00 H new ATOM 0 HA MET A 29 7.146 3.602 -5.199 1.00 0.00 H new ATOM 0 HB2 MET A 29 5.915 5.226 -3.928 1.00 0.00 H new ATOM 0 HB3 MET A 29 6.804 4.286 -2.746 1.00 0.00 H new ATOM 0 HG2 MET A 29 8.338 6.024 -2.304 1.00 0.00 H new ATOM 0 HG3 MET A 29 8.100 6.778 -3.868 1.00 0.00 H new ATOM 0 HE1 MET A 29 5.101 8.827 -3.734 1.00 0.00 H new ATOM 0 HE2 MET A 29 6.083 7.686 -4.685 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.579 7.135 -3.909 1.00 0.00 H new ATOM 552 N HIS A 30 9.385 5.856 -5.620 1.00 0.00 N ATOM 553 CA HIS A 30 9.895 6.873 -6.522 1.00 0.00 C ATOM 554 C HIS A 30 9.884 6.341 -7.957 1.00 0.00 C ATOM 555 O HIS A 30 9.744 7.109 -8.907 1.00 0.00 O ATOM 556 CB HIS A 30 11.279 7.349 -6.077 1.00 0.00 C ATOM 557 CG HIS A 30 12.258 6.229 -5.815 1.00 0.00 C ATOM 558 ND1 HIS A 30 12.417 5.156 -6.675 1.00 0.00 N ATOM 559 CD2 HIS A 30 13.129 6.029 -4.783 1.00 0.00 C ATOM 560 CE1 HIS A 30 13.343 4.351 -6.172 1.00 0.00 C ATOM 561 NE2 HIS A 30 13.782 4.894 -5.000 1.00 0.00 N ATOM 0 H HIS A 30 10.063 5.510 -4.941 1.00 0.00 H new ATOM 0 HA HIS A 30 9.246 7.748 -6.492 1.00 0.00 H new ATOM 0 HB2 HIS A 30 11.690 8.006 -6.844 1.00 0.00 H new ATOM 0 HB3 HIS A 30 11.173 7.945 -5.170 1.00 0.00 H new ATOM 0 HD2 HIS A 30 13.264 6.683 -3.934 1.00 0.00 H new ATOM 0 HE1 HIS A 30 13.689 3.428 -6.613 1.00 0.00 H new ATOM 0 HE2 HIS A 30 14.495 4.493 -4.390 1.00 0.00 H new ATOM 569 N LEU A 31 10.035 5.029 -8.067 1.00 0.00 N ATOM 570 CA LEU A 31 10.044 4.385 -9.370 1.00 0.00 C ATOM 571 C LEU A 31 8.607 4.259 -9.882 1.00 0.00 C ATOM 572 O LEU A 31 7.705 4.926 -9.379 1.00 0.00 O ATOM 573 CB LEU A 31 10.793 3.053 -9.304 1.00 0.00 C ATOM 574 CG LEU A 31 12.116 2.988 -10.069 1.00 0.00 C ATOM 575 CD1 LEU A 31 12.726 1.586 -9.994 1.00 0.00 C ATOM 576 CD2 LEU A 31 11.938 3.459 -11.514 1.00 0.00 C ATOM 0 H LEU A 31 10.152 4.395 -7.276 1.00 0.00 H new ATOM 0 HA LEU A 31 10.588 4.994 -10.092 1.00 0.00 H new ATOM 0 HB2 LEU A 31 10.990 2.821 -8.257 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.137 2.271 -9.686 1.00 0.00 H new ATOM 0 HG LEU A 31 12.819 3.671 -9.592 1.00 0.00 H new ATOM 0 HD11 LEU A 31 13.666 1.568 -10.546 1.00 0.00 H new ATOM 0 HD12 LEU A 31 12.912 1.326 -8.952 1.00 0.00 H new ATOM 0 HD13 LEU A 31 12.035 0.865 -10.430 1.00 0.00 H new ATOM 0 HD21 LEU A 31 12.894 3.403 -12.035 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.212 2.821 -12.018 1.00 0.00 H new ATOM 0 HD23 LEU A 31 11.582 4.489 -11.520 1.00 0.00 H new ATOM 588 N ARG A 32 8.442 3.397 -10.875 1.00 0.00 N ATOM 589 CA ARG A 32 7.130 3.175 -11.460 1.00 0.00 C ATOM 590 C ARG A 32 7.218 2.133 -12.577 1.00 0.00 C ATOM 591 O ARG A 32 6.345 2.069 -13.441 1.00 0.00 O ATOM 592 CB ARG A 32 6.552 4.473 -12.028 1.00 0.00 C ATOM 593 CG ARG A 32 5.087 4.292 -12.427 1.00 0.00 C ATOM 594 CD ARG A 32 4.165 5.102 -11.513 1.00 0.00 C ATOM 595 NE ARG A 32 3.754 6.353 -12.189 1.00 0.00 N ATOM 596 CZ ARG A 32 2.705 6.448 -13.033 1.00 0.00 C ATOM 597 NH1 ARG A 32 1.950 5.363 -13.312 1.00 0.00 N ATOM 598 NH2 ARG A 32 2.428 7.616 -13.581 1.00 0.00 N ATOM 0 H ARG A 32 9.193 2.845 -11.289 1.00 0.00 H new ATOM 0 HA ARG A 32 6.472 2.813 -10.670 1.00 0.00 H new ATOM 0 HB2 ARG A 32 6.635 5.267 -11.286 1.00 0.00 H new ATOM 0 HB3 ARG A 32 7.133 4.785 -12.896 1.00 0.00 H new ATOM 0 HG2 ARG A 32 4.947 4.606 -13.461 1.00 0.00 H new ATOM 0 HG3 ARG A 32 4.820 3.236 -12.375 1.00 0.00 H new ATOM 0 HD2 ARG A 32 3.285 4.512 -11.255 1.00 0.00 H new ATOM 0 HD3 ARG A 32 4.678 5.335 -10.580 1.00 0.00 H new ATOM 0 HE ARG A 32 4.298 7.196 -12.005 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.171 4.464 -12.884 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.159 5.443 -13.951 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.003 8.430 -13.365 1.00 0.00 H new ATOM 0 HH22 ARG A 32 1.639 7.705 -14.221 1.00 0.00 H new ATOM 611 N GLN A 33 8.279 1.340 -12.522 1.00 0.00 N ATOM 612 CA GLN A 33 8.491 0.304 -13.518 1.00 0.00 C ATOM 613 C GLN A 33 7.298 -0.654 -13.550 1.00 0.00 C ATOM 614 O GLN A 33 7.167 -1.456 -14.473 1.00 0.00 O ATOM 615 CB GLN A 33 9.794 -0.452 -13.253 1.00 0.00 C ATOM 616 CG GLN A 33 9.614 -1.479 -12.133 1.00 0.00 C ATOM 617 CD GLN A 33 9.954 -0.871 -10.771 1.00 0.00 C ATOM 618 OE1 GLN A 33 8.999 -0.090 -10.275 1.00 0.00 O flip ATOM 619 NE2 GLN A 33 11.012 -1.096 -10.209 1.00 0.00 N flip ATOM 0 H GLN A 33 9.001 1.395 -11.803 1.00 0.00 H new ATOM 0 HA GLN A 33 8.577 0.779 -14.495 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.118 -0.955 -14.164 1.00 0.00 H new ATOM 0 HB3 GLN A 33 10.579 0.254 -12.982 1.00 0.00 H new ATOM 0 HG2 GLN A 33 8.585 -1.840 -12.128 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.253 -2.342 -12.320 1.00 0.00 H new ATOM 0 HE21 GLN A 33 11.702 -1.706 -10.647 1.00 0.00 H new ATOM 0 HE22 GLN A 33 11.207 -0.674 -9.301 1.00 0.00 H new ATOM 628 N TYR A 34 6.459 -0.538 -12.531 1.00 0.00 N ATOM 629 CA TYR A 34 5.283 -1.385 -12.431 1.00 0.00 C ATOM 630 C TYR A 34 4.087 -0.747 -13.144 1.00 0.00 C ATOM 631 O TYR A 34 2.942 -0.938 -12.735 1.00 0.00 O ATOM 632 CB TYR A 34 4.970 -1.498 -10.938 1.00 0.00 C ATOM 633 CG TYR A 34 4.094 -0.365 -10.398 1.00 0.00 C ATOM 634 CD1 TYR A 34 4.659 0.856 -10.086 1.00 0.00 C ATOM 635 CD2 TYR A 34 2.740 -0.563 -10.222 1.00 0.00 C ATOM 636 CE1 TYR A 34 3.835 1.922 -9.578 1.00 0.00 C ATOM 637 CE2 TYR A 34 1.916 0.504 -9.713 1.00 0.00 C ATOM 638 CZ TYR A 34 2.505 1.693 -9.416 1.00 0.00 C ATOM 639 OH TYR A 34 1.727 2.700 -8.936 1.00 0.00 O ATOM 0 H TYR A 34 6.570 0.129 -11.768 1.00 0.00 H new ATOM 0 HA TYR A 34 5.467 -2.355 -12.894 1.00 0.00 H new ATOM 0 HB2 TYR A 34 4.471 -2.449 -10.753 1.00 0.00 H new ATOM 0 HB3 TYR A 34 5.907 -1.516 -10.381 1.00 0.00 H new ATOM 0 HD1 TYR A 34 5.719 1.011 -10.223 1.00 0.00 H new ATOM 0 HD2 TYR A 34 2.298 -1.518 -10.466 1.00 0.00 H new ATOM 0 HE1 TYR A 34 4.264 2.882 -9.331 1.00 0.00 H new ATOM 0 HE2 TYR A 34 0.855 0.363 -9.571 1.00 0.00 H new ATOM 0 HH TYR A 34 0.798 2.394 -8.873 1.00 0.00 H new ATOM 649 N GLU A 35 4.395 -0.002 -14.195 1.00 0.00 N ATOM 650 CA GLU A 35 3.360 0.664 -14.968 1.00 0.00 C ATOM 651 C GLU A 35 2.347 -0.356 -15.490 1.00 0.00 C ATOM 652 O GLU A 35 2.252 -1.467 -14.968 1.00 0.00 O ATOM 653 CB GLU A 35 3.968 1.471 -16.116 1.00 0.00 C ATOM 654 CG GLU A 35 3.150 2.735 -16.392 1.00 0.00 C ATOM 655 CD GLU A 35 3.064 3.015 -17.894 1.00 0.00 C ATOM 656 OE1 GLU A 35 1.958 3.051 -18.456 1.00 0.00 O ATOM 657 OE2 GLU A 35 4.198 3.200 -18.480 1.00 0.00 O ATOM 0 H GLU A 35 5.346 0.155 -14.530 1.00 0.00 H new ATOM 0 HA GLU A 35 2.837 1.362 -14.314 1.00 0.00 H new ATOM 0 HB2 GLU A 35 4.994 1.744 -15.870 1.00 0.00 H new ATOM 0 HB3 GLU A 35 4.009 0.857 -17.015 1.00 0.00 H new ATOM 0 HG2 GLU A 35 2.147 2.620 -15.982 1.00 0.00 H new ATOM 0 HG3 GLU A 35 3.606 3.586 -15.885 1.00 0.00 H new ATOM 665 N LEU A 36 1.616 0.056 -16.515 1.00 0.00 N ATOM 666 CA LEU A 36 0.613 -0.810 -17.115 1.00 0.00 C ATOM 667 C LEU A 36 1.162 -2.235 -17.201 1.00 0.00 C ATOM 668 O LEU A 36 0.401 -3.200 -17.157 1.00 0.00 O ATOM 669 CB LEU A 36 0.153 -0.245 -18.460 1.00 0.00 C ATOM 670 CG LEU A 36 0.912 -0.744 -19.691 1.00 0.00 C ATOM 671 CD1 LEU A 36 2.422 -0.573 -19.512 1.00 0.00 C ATOM 672 CD2 LEU A 36 0.534 -2.190 -20.019 1.00 0.00 C ATOM 0 H LEU A 36 1.697 0.977 -16.946 1.00 0.00 H new ATOM 0 HA LEU A 36 -0.280 -0.849 -16.491 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.903 -0.481 -18.589 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.235 0.841 -18.423 1.00 0.00 H new ATOM 0 HG LEU A 36 0.618 -0.132 -20.544 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.937 -0.936 -20.401 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.654 0.482 -19.363 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.752 -1.143 -18.644 1.00 0.00 H new ATOM 0 HD21 LEU A 36 1.087 -2.520 -20.898 1.00 0.00 H new ATOM 0 HD22 LEU A 36 0.780 -2.831 -19.173 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.536 -2.250 -20.220 1.00 0.00 H new ATOM 684 N LEU A 37 2.478 -2.322 -17.324 1.00 0.00 N ATOM 685 CA LEU A 37 3.137 -3.614 -17.417 1.00 0.00 C ATOM 686 C LEU A 37 2.296 -4.549 -18.286 1.00 0.00 C ATOM 687 O LEU A 37 2.694 -4.896 -19.397 1.00 0.00 O ATOM 688 CB LEU A 37 3.429 -4.168 -16.021 1.00 0.00 C ATOM 689 CG LEU A 37 2.213 -4.385 -15.117 1.00 0.00 C ATOM 690 CD1 LEU A 37 1.426 -5.623 -15.548 1.00 0.00 C ATOM 691 CD2 LEU A 37 2.628 -4.452 -13.647 1.00 0.00 C ATOM 0 H LEU A 37 3.106 -1.519 -17.361 1.00 0.00 H new ATOM 0 HA LEU A 37 4.107 -3.513 -17.904 1.00 0.00 H new ATOM 0 HB2 LEU A 37 3.949 -5.119 -16.131 1.00 0.00 H new ATOM 0 HB3 LEU A 37 4.114 -3.486 -15.517 1.00 0.00 H new ATOM 0 HG LEU A 37 1.549 -3.527 -15.224 1.00 0.00 H new ATOM 0 HD11 LEU A 37 0.567 -5.755 -14.890 1.00 0.00 H new ATOM 0 HD12 LEU A 37 1.081 -5.496 -16.574 1.00 0.00 H new ATOM 0 HD13 LEU A 37 2.068 -6.502 -15.488 1.00 0.00 H new ATOM 0 HD21 LEU A 37 1.745 -4.607 -13.026 1.00 0.00 H new ATOM 0 HD22 LEU A 37 3.323 -5.279 -13.502 1.00 0.00 H new ATOM 0 HD23 LEU A 37 3.112 -3.518 -13.363 1.00 0.00 H new